A1AQD
Summary
| Name: | methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate |
| Formula: | C13 H16 F N O2 |
| Formal charge: | 0 |
| Formula weight: | 237.27 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | methyl (3~{S})-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C1(Cc2ccc(F)cc2)CCNC1 |
| InChI | InChI | 1.06 | InChI=1S/C13H16FNO2/c1-17-12(16)13(6-7-15-9-13)8-10-2-4-11(14)5-3-10/h2-5,15H,6-9H2,1H3/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | WYCCPDWBKLUXRN-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@]1(CCNC1)Cc2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | COC(=O)[C]1(CCNC1)Cc2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)[C@]1(CCNC1)Cc2ccc(cc2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)C1(CCNC1)Cc2ccc(cc2)F |
